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12317-46-3 molecular structure
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bicyclo[2.2.1]hepta-2,5-diene; dichloropalladium

ChemBase ID: 147124
Molecular Formular: C7H8Cl2Pd
Molecular Mass: 269.46442
Monoisotopic Mass: 267.90379162
SMILES and InChIs

SMILES:
C1C2C=CC1C=C2.Cl[Pd]Cl
Canonical SMILES:
C1=CC2CC1C=C2.Cl[Pd]Cl
InChI:
InChI=1S/C7H8.2ClH.Pd/c1-2-7-4-3-6(1)5-7;;;/h1-4,6-7H,5H2;2*1H;/q;;;+2/p-2
InChIKey:
BNCRZJHZZCMDNP-UHFFFAOYSA-L

Cite this record

CBID:147124 http://www.chembase.cn/molecule-147124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bicyclo[2.2.1]hepta-2,5-diene; dichloropalladium
IUPAC Traditional name
norbornadiene; palladium chloride
Synonyms
Dichloro (norbornadiene)palladium(II)
NSC 176915
PdCl2(nbd)
(Bicyclo[2.2.1]hepta-2,5-diene)dichloropalladium(II)
(Bicyclo[2.2.1]hepta-2,5-diene)dichloropalladium(II)
Dichloro(norbornadiene)palladium(II)
(双环[2.2.1]庚-2,5-二烯)二氯钯(II)
CAS Number
12317-46-3
EC Number
235-583-2
MDL Number
MFCD00134222
PubChem SID
24862295
162241315
PubChem CID
11346242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11346242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6093123  LogD (pH = 7.4) 1.6093123 
Log P 1.6093123  Molar Refractivity 32.5332 cm3
Polarizability 11.724419 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline solid expand Show data source
Melting Point
260 °C (dec.)(lit.) expand Show data source
260°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Pd 39.5% expand Show data source
Empirical Formula (Hill Notation)
C7H8Cl2Pd expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 362174 external link
Packaging
1 g in glass bottle
Application
Catalyst for:
• Aerobic kinetic resolution of secondary alcohols1
• Kinetic oxidative resolution of 1-phenyl ethanol2
• Oxidative kinetic resolution-Claisen rearrangement sequence3
• Aerobic oxidation of secondary alcohols4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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